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Quantum harmonic free energies for biomolecules and nanomaterials

White, Alec F. and Li, Chenghan and Chan, Garnet Kin-Lic (2021) Quantum harmonic free energies for biomolecules and nanomaterials. . (Unpublished)

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Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the thermodynamics of molecular systems of unprecedented size, with modest cost. Using this approach, we compute the vibrational thermodynamics of a series of diamond nanocrystals, and show that the error per atom decreases with system size in the limit of large systems. We further show that we can obtain the vibrational contributions to the binding free energies of prototypical protein-ligand complexes where the exact computation is too expensive to be practical. Our work raises the possibility of routine quantum mechanical estimates of thermodynamic quantities in complex systems.

Item Type:Report or Paper (Discussion Paper)
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URLURL TypeDescription Paper
White, Alec F.0000-0002-9743-1469
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:Attribution 4.0 International (CC BY 4.0) We thank S. Murlidaran for help with protein preparation. Work by Alec F. White was supported by the US Department of Energy, via grant no. DE-SC0018140. Work by Chenghan Li was supported by the US National Science Foundation via grant no. 1931328. GKC is a part owner of QSimulate, Inc. Availability of data and materials: Data is available from the authors upon reasonable request. Code availability: Code is available from the authors upon reasonable request. Authors’ contributions: AFW and GKC conceived the project. AFW, CL carried out the work. All authors contributed to the writing of the paper.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Record Number:CaltechAUTHORS:20211214-190039452
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:112422
Deposited By: George Porter
Deposited On:15 Dec 2021 20:15
Last Modified:15 Dec 2021 20:15

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